CAS号:29424-96-2-4’，7-二甲基柚皮素 - 4',7-Di-O-methylnaringenin-科华智慧

1. 主信息

英文名:	4',7-Di-O-methylnaringenin
中文名:	4’，7-二甲基柚皮素
CAS编号:	29424-96-2
化学分子式：	C₁₇H₁₆O₅
化学分子量：	300.30 g/mol
SMILES：	COC1=CC=C(C=C1)C2CC(=O)C3=C(C=C(C=C3O2)OC)O
来源：	合成化合物
结构类型：	-
其它名称或标识：	-

2. 供应商与价格

供应商	包装规格	含量	价格(元)	环境要求	货期	说明
科华智慧	5mg	HPLC≥98%	1024	2-8℃	现货	-
科华智慧	10mg	HPLC≥98%	1792	2-8℃	现货	-

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3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 38 40 0 1 0 0 0 0 0999 V2000 0.2316 -0.5570 -0.1927 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7598 3.2466 -0.0268 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1627 2.2692 0.2045 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5694 -2.4577 0.0438 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0308 -0.6578 -0.4351 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5466 0.5237 0.3449 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1698 1.8500 -0.3124 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0127 0.2081 0.1363 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1622 0.9203 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2956 2.1140 -0.0827 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5822 -0.3491 -0.0816 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5478 1.0569 0.1166 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3941 -1.4841 -0.0818 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8510 0.0333 1.2367 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5232 0.0925 -1.1562 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7781 -1.3498 0.0325 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3529 -0.0826 0.1364 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2015 -0.2578 1.0444 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8738 -0.1985 -1.3485 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7130 -0.3736 -0.2481 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9173 -3.7220 -0.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8314 -0.8247 0.7341 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3435 0.5756 1.4249 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7506 2.6704 0.1239 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3241 1.8439 -1.3972 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8918 -2.4424 -0.1639 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4664 0.1206 2.2494 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8837 0.2134 -2.0261 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4332 0.0059 0.2252 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7965 -0.3814 1.9429 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2660 -0.2903 -2.3577 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1241 2.1409 0.2759 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3980 -3.8262 -1.0238 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2568 -3.9092 0.7884 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6969 -4.4905 -0.0395 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4987 -1.6807 1.3309 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8503 -1.0453 0.3993 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8812 0.0977 1.3228 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 11 1 0 0 0 0 2 10 2 0 0 0 0 3 12 1 0 0 0 0 3 32 1 0 0 0 0 4 16 1 0 0 0 0 4 21 1 0 0 0 0 5 20 1 0 0 0 0 5 22 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 23 1 0 0 0 0 7 10 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 14 2 0 0 0 0 8 15 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 2 0 0 0 0 11 13 2 0 0 0 0 12 17 1 0 0 0 0 13 16 1 0 0 0 0 13 26 1 0 0 0 0 14 18 1 0 0 0 0 14 27 1 0 0 0 0 15 19 2 0 0 0 0 15 28 1 0 0 0 0 16 17 2 0 0 0 0 17 29 1 0 0 0 0 18 20 2 0 0 0 0 18 30 1 0 0 0 0 19 20 1 0 0 0 0 19 31 1 0 0 0 0 21 33 1 0 0 0 0 21 34 1 0 0 0 0 21 35 1 0 0 0 0 22 36 1 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(2S)-5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one

4.2 InChl

InChI=1S/C17H16O5/c1-20-11-5-3-10(4-6-11)15-9-14(19)17-13(18)7-12(21-2)8-16(17)22-15/h3-8,15,18H,9H2,1-2H3/t15-/m0/s1

4.3 InChlKey

CKEXCBVNKRHAMX-HNNXBMFYSA-N

4.4 Canonical SMILES

COC1=CC=C(C=C1)C2CC(=O)C3=C(C=C(C=C3O2)OC)O

4.5 lsomeric SMILES

COC1=CC=C(C=C1)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)OC)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 24 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 5.19615 1 0 0
M  V30 2 O 4.33013 1.5 0 0
M  V30 3 C 3.4641 1 0 0
M  V30 4 C 3.4641 -0 0 0
M  V30 5 C 2.59808 -0.5 0 0
M  V30 6 C 1.73205 -4.44089e-16 0 0
M  V30 7 C 1.73205 1 0 0
M  V30 8 C 2.59808 1.5 0 0
M  V30 9 C 0.866025 -0.5 0 0
M  V30 10 C 0.866025 -1.5 0 0
M  V30 11 C 8.88178e-16 -2 0 0
M  V30 12 O 8.88178e-16 -3 0 0
M  V30 13 C -0.866025 -1.5 0 0
M  V30 14 C -1.73205 -2 0 0
M  V30 15 C -2.59808 -1.5 0 0
M  V30 16 C -2.59808 -0.5 0 0
M  V30 17 C -1.73205 -1.55431e-15 0 0
M  V30 18 C -0.866025 -0.5 0 0
M  V30 19 O -0 -0 0 0
M  V30 20 O -3.4641 -3.9968e-15 0 0
M  V30 21 C -4.33013 -0.5 0 0
M  V30 22 O -1.73205 -3 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 3 8
M  V30 4 2 3 4
M  V30 5 1 4 5
M  V30 6 2 5 6
M  V30 7 1 6 7
M  V30 8 1 6 9
M  V30 9 2 7 8
M  V30 10 1 9 19
M  V30 11 1 9 10
M  V30 12 1 10 11
M  V30 13 2 11 12
M  V30 14 1 11 13
M  V30 15 1 13 18
M  V30 16 2 13 14
M  V30 17 1 14 15
M  V30 18 1 14 22
M  V30 19 2 15 16
M  V30 20 1 16 17
M  V30 21 1 16 20
M  V30 22 2 17 18
M  V30 23 1 18 19
M  V30 24 1 20 21
M  V30 END BOND
M  V30 END CTAB
M  END

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5. 波谱数据

5.1 ¹³C核磁共振谱(¹³C NMR)

5.2 ¹H核磁共振谱(¹H NMR)

5.3 质谱(MS)

补充中

5.4 红外光谱(IR)

补充中

5.5 紫外/可见光谱(UV/Vis)

补充中

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6. 相关药材

中文名称

英文名称

拉丁文名称

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7. 相关靶点

基因靶点

靶点位置

参考文献

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8. 相关疾病

疾病名称

疾病类型